Accurate dipole moment

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agilemolecule
Posts: 12
Joined: 01 Oct 2015, 10:48
First name(s): Alexei
Last name(s): Nikitin
Affiliation: EIMB
Country: Russian Federation

Accurate dipole moment

Post by agilemolecule » 27 Sep 2018, 05:45

Hi,

I would like to calculate dipole moments more accurately than with MP2.
And calculate the electrostatic potential on the grid.
Could you advise me how to do this?

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magnus
Posts: 438
Joined: 27 Jun 2013, 16:32
First name(s): Jógvan Magnus
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Affiliation: Hylleraas Centre, UiT The Arctic University of Norway
Country: Norway

Re: Accurate dipole moment

Post by magnus » 27 Sep 2018, 20:54

The next natural step is to use coupled cluster (see sections 21.2, 31.3, and 31.2 in the Dalton manual).

Regarding the calculation of the electrostatic potential on a grid. As far as I know this cannot be done in Dalton and in LSDalton it is limited to HF/DFT and MP2.

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